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| SMILES: | S1C2N(C(C(=O)NCCC[NH+](C)C)C1(C)C)C(=O)C2NC(=O)Cc1ccccc1 |
| InChI: | InChI=1/C21H30N4O3S/c1-21(2)17(18(27)22-11-8-12-24(3)4)25-19(28)16(20(25)29-21)23-15(26)13-14-9-6-5-7-10-14/h5-7,9-10,16-17,20H,8,11-13H2,1-4H3,(H,22,27)(H,23,26)/p+1/t16-,17+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=81.1152 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.57 g/mol | logS: -3.73161 | SlogP: -0.57303 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.073823 | Sterimol/B1: 2.56491 | Sterimol/B2: 3.83863 | Sterimol/B3: 5.68289 | |||
| Sterimol/B4: 6.56134 | Sterimol/L: 20.2214 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 735.402 | Positive charged surface: 488.702 | Negative charged surface: 215.511 | Volume: 414.875 | |||
| Hydrophobic surface: 504.696 | Hydrophilic surface: 230.706 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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